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Panobinostat
CAS: 404950-80-7 | C21H23N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
404950-80-7
Molecular Formula:
C21H23N3O2
Molecular Mass:
349.43 g/mol
Names and Synonyms:
Panobinostat
2-Propenamide, N-hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-, (2E)-
(2E)-N-Hydroxy-3-[4-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]methyl]phenyl]-2-propenamide
Panobinostat
LBH 589
Farydak
NVP-LBH 589
NVP LBH 589
Identifiers:
SMILES:
Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(O)=NO)cc1
InChI:
InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.43 g/mol | CAS Common Chemistry |
| 349.43399999999997 g/mol | RDKit | |
| 349.179026976 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(C=C1)CNCCC=2C=3C=CC=CC3NC2C)NO | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N3O2/c1-15-18(19-4-2-3-5-20(19)23-15)12-13-22-14-17-8-6-16(7-9-17)10-11-21(25)24-26/h2-11,22-23,26H,12-14H2,1H3,(H,24,25)/b11-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=FPOHNWQLNRZRFC-ZHACJKMWSA-N | CAS Common Chemistry |
| Name | Panobinostat | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 80.64 Ų | RDKit |
| LogP | 4.167520000000002 | RDKit |
| Molar Refractivity | 105.77270000000006 | RDKit |
